index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
46,760 | 2.5978 | 1.87098 | 1.28795 | 2.8935 | 76.96 | -0.2523 | 0.0144 | 0.2667 | 996.5881 | 0.1511 | -401.985899 | -401.978831 | -401.977887 | -402.017608 | 28.002 | N=C1OCC2C=CCC12 | N=C1OCC2C=CCC12 | true | CC1CCC2CCCC12 | N=C1OCC2C=CCC12 | 123.155 | 34.4157 | 1.18617 | 2 | 1 |
49,708 | 3.00701 | 1.48695 | 1.44388 | 4.0568 | 76.63 | -0.2384 | 0.0014 | 0.2398 | 991.1566 | 0.150456 | -401.971625 | -401.964496 | -401.963552 | -402.003489 | 28.291 | O=CN1C2CCC1C=C2 | O=CN1C2C=CC1CC2 | false | CCC1C2CCC1CC2 | C1=CC2CCC1N2 | 123.155 | 33.853 | 0.5456 | 1 | 0 |
21,649 | 5.86686 | 1.65498 | 1.29218 | 3.4193 | 60.86 | -0.2197 | -0.0772 | 0.1426 | 855.0013 | 0.086517 | -410.871598 | -410.865174 | -410.86423 | -410.902049 | 24.43 | NC1=NNC(=O)C=N1 | Nc1ncc(=O)[nH]n1 | false | CC1CCC(C)CC1 | O=c1cncn[nH]1 | 112.092 | 27.0651 | -1.2529 | 4 | 2 |
131,906 | 4.57544 | 1.16097 | 0.92601 | 3.9319 | 60.67 | -0.26 | -0.105 | 0.155 | 1,118.6306 | 0.065458 | -525.751205 | -525.744183 | -525.743238 | -525.783377 | 25.158 | OC1=COC(=N1)N(=O)=O | O=[N+]([O-])c1nc(O)co1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 130.059 | 24.8222 | 0.2884 | 5 | 1 |
48,886 | 3.37761 | 1.59622 | 1.32704 | 2.7374 | 67.68 | -0.2436 | -0.0425 | 0.201 | 953.6417 | 0.124757 | -437.836782 | -437.829738 | -437.828794 | -437.868513 | 27.167 | O=CC12CN3C(CO1)C23 | O=CC12CN3C(CO1)C32 | false | CCC12CCC3C(C1)C32 | C1OC2CN3C1C23 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
54,095 | 2.85612 | 1.50902 | 1.23169 | 2.9925 | 75.64 | -0.2396 | -0.0166 | 0.223 | 1,075.9983 | 0.157421 | -422.986737 | -422.977908 | -422.976964 | -423.020494 | 33.388 | CC(=O)C1(O)C2CC1C2 | CC(=O)C1(O)C2CC1C2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
9,101 | 4.17303 | 1.1693 | 1.04545 | 3.067 | 59.39 | -0.2672 | -0.0395 | 0.2277 | 1,107.4786 | 0.117209 | -436.937107 | -436.928728 | -436.927784 | -436.970857 | 29.033 | OC(COC=N)C=O | N=COCC(O)C=O | false | CCCCC(C)CC | 117.104 | 26.8065 | -0.83013 | 4 | 2 | |
65,074 | 2.08069 | 1.68559 | 1.25908 | 4.2262 | 72.03 | -0.2523 | -0.029 | 0.2233 | 1,073.8452 | 0.145094 | -439.042371 | -439.033307 | -439.032363 | -439.076603 | 33.275 | CC1(CO1)C1(CN1)C=O | CC1(C2(C=O)CN2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1NC1C1CO1 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
106,549 | 1.91888 | 1.60119 | 1.15088 | 2.1721 | 78.94 | -0.2418 | 0.0784 | 0.3202 | 1,195.8223 | 0.180835 | -424.161342 | -424.15191 | -424.150966 | -424.19522 | 35.843 | CC1C2OC1(CO)C2C | CC1C2OC1(CO)C2C | true | CCC12CC(C1C)C2C | C1C2CC1O2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
27,427 | 2.62023 | 1.74014 | 1.19901 | 2.8982 | 71.57 | -0.2478 | -0.0888 | 0.159 | 1,005.6973 | 0.101135 | -432.897589 | -432.889927 | -432.888982 | -432.929917 | 27.741 | CC1=NC(=O)C=NC=N1 | Cc1ncncc(=O)n1 | false | CC1CCCCC(C)C1 | O=c1cncncn1 | 123.115 | 30.834 | -0.45978 | 4 | 0 |
103,279 | 3.83907 | 0.98758 | 0.94229 | 2.122 | 79.07 | -0.2325 | 0.0672 | 0.2997 | 1,350.0303 | 0.180498 | -424.182688 | -424.173046 | -424.172102 | -424.216851 | 36.199 | CC1OC2C1C2(C)CO | CC1OC2C1C2(C)CO | true | CCC1(C)C2CC(C)C21 | C1OC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
106,411 | 2.67178 | 1.33651 | 1.14356 | 0.2393 | 90.68 | -0.262 | 0.0936 | 0.3556 | 1,225.4745 | 0.205909 | -351.095465 | -351.086677 | -351.085733 | -351.128745 | 34.959 | CCC12CC(C1)C21CC1 | CCC12CC(C1)C21CC1 | true | CCC12CC(C1)C21CC1 | C1C2CC1C21CC1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
40,550 | 3.70051 | 1.19582 | 1.02156 | 1.8231 | 82.8 | -0.2187 | 0.0171 | 0.2358 | 1,206.8942 | 0.161864 | -382.021474 | -382.01386 | -382.012916 | -382.053911 | 29.989 | C1NC1C1=CCC2NC12 | C1=C(C2CN2)C2NC2C1 | false | C1CC1C1CCC2CC21 | C1=C(C2CN2)C2NC2C1 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
122,085 | 3.14638 | 0.73774 | 0.62502 | 2.7397 | 81.13 | -0.2339 | 0.0138 | 0.2477 | 1,839.7437 | 0.180716 | -420.398165 | -420.387163 | -420.386219 | -420.435403 | 37.621 | CCNCC(OC)C#N | CCNCC(C#N)OC | false | CCCCC(CC)CC | 128.175 | 34.9537 | 0.13448 | 3 | 1 | |
105,748 | 2.22051 | 1.42347 | 1.17065 | 1.3859 | 83.74 | -0.2536 | 0.0436 | 0.2972 | 1,201.01 | 0.181529 | -387.069775 | -387.060191 | -387.059247 | -387.104897 | 35.851 | CCC1(CCCO1)C#C | C#CC1(CC)CCCO1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
128,437 | 4.69706 | 1.16394 | 0.93832 | 1.5185 | 66.32 | -0.2878 | -0.0621 | 0.2257 | 1,175.7378 | 0.102085 | -466.165171 | -466.157394 | -466.15645 | -466.198372 | 26.969 | COC(=N)N1N=CN=N1 | COC(=N)n1ncnn1 | false | CCC(C)C1CCCC1 | c1nn[nH]n1 | 127.107 | 27.9507 | -0.89763 | 6 | 1 |
112,839 | 2.9148 | 1.14575 | 0.93818 | 2.2981 | 81.11 | -0.2354 | 0.0719 | 0.3072 | 1,334.1502 | 0.19584 | -404.340465 | -404.331557 | -404.330613 | -404.374109 | 34.662 | CCC1CC(O)C2NC12 | CCC1CC(O)C2NC12 | true | CCC1CC(C)C2CC12 | C1CC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
106,273 | 2.64574 | 1.2333 | 1.00155 | 1.309 | 87.1 | -0.2614 | 0.0765 | 0.3379 | 1,306.4867 | 0.204485 | -388.247574 | -388.237698 | -388.236754 | -388.281889 | 37.639 | CC1C2(C)CC1(CO)C2 | CC1C2(C)CC1(CO)C2 | true | CCC12CC(C)(C1)C2C | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
26,980 | 3.18374 | 1.24309 | 0.95878 | 1.319 | 80.54 | -0.187 | 0.0492 | 0.2363 | 1,208.3757 | 0.136412 | -380.868416 | -380.859541 | -380.858597 | -380.90214 | 33.459 | NC1=C(CC#C)C=CN1 | C#CCc1cc[nH]c1N | false | CCCC1CCCC1C | c1cc[nH]c1 | 120.155 | 37.7421 | 0.7726 | 1 | 2 |
103,246 | 2.59161 | 1.62401 | 1.22234 | 2.6169 | 71.39 | -0.2221 | 0.0565 | 0.2787 | 1,042.6951 | 0.146831 | -438.963254 | -438.955068 | -438.954124 | -438.995925 | 32.222 | OCC1(O)C2C3CN3C12 | OCC1(O)C2C3CN3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1N1CC21 | 127.143 | 29.8076 | -1.594 | 3 | 2 |
103,723 | 2.40161 | 1.33436 | 1.00617 | 4.2372 | 69.9 | -0.2426 | 0.0219 | 0.2645 | 1,184.7618 | 0.134068 | -455.122148 | -455.112305 | -455.111361 | -455.156614 | 35.787 | NC1(CC1(O)CO)C#N | N#CC1(N)CC1(O)CO | false | CCC1(C)CC1(C)CC | C1CC1 | 128.131 | 29.184 | -1.66542 | 4 | 3 |
109,989 | 2.31237 | 1.38067 | 0.97843 | 3.6539 | 72.89 | -0.2621 | 0.0286 | 0.2907 | 1,216.0669 | 0.146836 | -439.072566 | -439.063354 | -439.062409 | -439.107069 | 33.238 | COC1C(O)CC1C#N | COC1C(O)CC1C#N | true | CCC1CC(C)C1CC | C1CCC1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
46,265 | 3.01462 | 1.52411 | 1.24638 | 1.2878 | 72.72 | -0.242 | -0.0328 | 0.2092 | 1,030.3645 | 0.135373 | -421.789733 | -421.782168 | -421.781223 | -421.822011 | 29.112 | O=C1COC11CC2CC12 | O=C1COC12CC1CC12 | false | CC1CCC12CC1CC12 | O=C1COC12CC1CC12 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
113,106 | 5.99584 | 0.6664 | 0.65504 | 3.0614 | 79.9 | -0.2558 | 0.0266 | 0.2824 | 1,751.1311 | 0.169292 | -440.258091 | -440.248394 | -440.24745 | -440.29417 | 34.254 | COC1CC(C1)OC=N | COC1CC(OC=N)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
100,679 | 2.63606 | 0.93586 | 0.85049 | 1.3167 | 91.8 | -0.2629 | 0.0732 | 0.3361 | 1,565.3464 | 0.249177 | -390.696892 | -390.684824 | -390.68388 | -390.733456 | 45.071 | CCC(C)C(C)(C)CO | CCC(C)C(C)(C)CO | true | CCC(C)C(C)(C)CC | 130.231 | 40.3218 | 2.051 | 1 | 1 | |
52,193 | 3.33442 | 0.72111 | 0.6296 | 2.6026 | 83.63 | -0.2453 | -0.0209 | 0.2244 | 1,732.9975 | 0.15632 | -385.854702 | -385.844878 | -385.843934 | -385.890844 | 35.058 | O=CCCC1CC1C#C | C#CC1CC1CCC=O | false | CCCCC1CC1CC | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
36,173 | 3.67295 | 1.22215 | 1.10797 | 3.5076 | 72.39 | -0.2495 | 0.0297 | 0.2792 | 1,097.4132 | 0.124277 | -400.667675 | -400.66036 | -400.659416 | -400.700013 | 27.94 | N#CCC12CC3C1OC23 | N#CCC12CC3C1OC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
15,609 | 3.48334 | 1.81296 | 1.27147 | 3.0644 | 72.37 | -0.2255 | -0.0042 | 0.2213 | 969.3304 | 0.14241 | -360.068929 | -360.060544 | -360.0596 | -360.102054 | 29.693 | CN=C1NC=NC1C | CN=C1NC=NC1C | true | CCC1CCCC1C | N=C1CN=CN1 | 111.148 | 34.4487 | 0.0347 | 2 | 1 |
131,460 | 3.60611 | 1.1673 | 0.90745 | 1.84 | 58.1 | -0.2708 | -0.0293 | 0.2415 | 1,158.2112 | 0.076543 | -509.757667 | -509.750057 | -509.749113 | -509.790755 | 26.788 | OC1=NOC=C1OC=O | O=COc1conc1O | false | CCCC1CCCC1C | c1cnoc1 | 129.071 | 24.8598 | -0.0846 | 5 | 1 |
113,917 | 2.52316 | 1.28602 | 0.99606 | 5.303 | 68.18 | -0.2481 | 0.0246 | 0.2727 | 1,199.6754 | 0.148548 | -476.232551 | -476.223902 | -476.222957 | -476.266217 | 32.024 | [NH3+]CC1OC1CC([O-])=O | [NH3+]CC1OC1CC(=O)[O-] | false | CCC1CC1CC(C)C | C1CO1 | 131.131 | 26.0401 | -2.8643 | 3 | 1 |
97,618 | 2.50383 | 0.7717 | 0.6155 | 2.3753 | 72.98 | -0.279 | -0.065 | 0.214 | 1,706.7029 | 0.09777 | -436.654285 | -436.644355 | -436.643411 | -436.692006 | 32.416 | OCC#CC(C=O)C#N | N#CC(C#CCO)C=O | false | CCCCC(CC)CC | 123.111 | 30.0288 | -0.67922 | 3 | 1 | |
91,138 | 2.67223 | 1.70317 | 1.47169 | 1.2467 | 73.15 | -0.2411 | 0.0597 | 0.3009 | 970.0412 | 0.160578 | -422.95809 | -422.950519 | -422.949575 | -422.990636 | 29.797 | OC1CC2C3OCC3C12 | OC1CC2C3OCC3C12 | true | CC1CC2C3CCC3C12 | C1CC2C1C1COC21 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
126,488 | 1.77616 | 1.682 | 0.97656 | 4.038 | 77.06 | -0.2879 | -0.035 | 0.2529 | 1,262.8539 | 0.158598 | -419.189144 | -419.179839 | -419.178895 | -419.224946 | 32.985 | CCC1=NON=C1CC | CCc1nonc1CC | false | CCC1CCCC1CC | c1cnon1 | 126.159 | 33.054 | 1.1944 | 3 | 0 |
20,046 | 5.23699 | 1.31481 | 1.15902 | 1.756 | 75.32 | -0.2313 | 0.0136 | 0.2448 | 1,061.7011 | 0.15503 | -347.798501 | -347.791114 | -347.79017 | -347.830547 | 27.686 | C1OC1C1=CCCC1 | C1=C(C2CO2)CCC1 | false | C1CCC(C2CC2)C1 | C1=C(C2CO2)CCC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
117,613 | 2.21657 | 1.18731 | 0.96024 | 2.5689 | 77.09 | -0.264 | 0.014 | 0.278 | 1,304.166 | 0.130718 | -421.727336 | -421.716947 | -421.716003 | -421.762735 | 37.315 | COCC(O)(C#C)C#C | C#CC(O)(C#C)COC | false | CCCC(C)(CC)CC | 124.139 | 34.4918 | -0.3697 | 2 | 1 | |
45,228 | 3.23223 | 1.82485 | 1.45159 | 2.8845 | 66.67 | -0.2339 | 0.0006 | 0.2345 | 892.054 | 0.127309 | -437.878903 | -437.872664 | -437.871719 | -437.909598 | 25.197 | O=C1OC2CN3CC1C23 | O=C1OC2CN3CC1C23 | true | CC1CC2CC3CC1C23 | O=C1OC2CN3CC1C23 | 125.127 | 28.731 | -0.7742 | 3 | 0 |
64,035 | 2.18714 | 1.49666 | 1.14734 | 2.9216 | 83.86 | -0.237 | -0.0272 | 0.2097 | 1,172.6593 | 0.1812 | -387.117643 | -387.108391 | -387.107447 | -387.151645 | 35.242 | CC1(C)CC=CC1C=O | CC1(C)CC=CC1C=O | true | CCC1CCCC1(C)C | C1=CCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
8,815 | 2.98458 | 1.53069 | 1.05121 | 2.8037 | 62.07 | -0.2828 | -0.0502 | 0.2326 | 1,066.6426 | 0.116318 | -399.826706 | -399.817823 | -399.816879 | -399.861119 | 30.532 | CC(C#N)C(=O)CO | CC(C#N)C(=O)CO | true | CCC(C)C(C)CC | 113.116 | 26.8698 | -0.29252 | 3 | 1 | |
18,337 | 3.28807 | 2.3327 | 1.60271 | 4.3754 | 63.45 | -0.2601 | 0.0106 | 0.2707 | 806.6173 | 0.132909 | -383.776127 | -383.769657 | -383.768713 | -383.806993 | 24.714 | O=C1OCC2CCC12 | O=C1OCC2CCC12 | true | CC1CCC2CCC12 | O=C1OCC2CCC12 | 112.128 | 27.173 | 0.5694 | 2 | 0 |
881 | 6.6808 | 2.22439 | 1.68627 | 3.5255 | 57.83 | -0.1875 | 0.0349 | 0.2224 | 712.3352 | 0.102241 | -340.667287 | -340.660561 | -340.659617 | -340.697882 | 24.249 | CC1=CNC(=N)O1 | Cc1c[nH]c(=N)o1 | false | CC1CCC(C)C1 | N=c1[nH]cco1 | 98.105 | 23.6504 | 0.39559 | 2 | 2 |
88,737 | 3.175 | 0.914 | 0.87207 | 2.7937 | 77.26 | -0.2521 | -0.024 | 0.2281 | 1,402.8395 | 0.157088 | -423.001294 | -422.992135 | -422.991191 | -423.036284 | 33.398 | CC1OC1C1CC1C=O | CC1OC1C1CC1C=O | true | CCC1CC1C1CC1C | C1CC1C1CO1 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
41,139 | 3.18466 | 1.69223 | 1.33468 | 1.7588 | 80.21 | -0.2266 | 0.008 | 0.2346 | 995.686 | 0.161591 | -385.868195 | -385.861239 | -385.860295 | -385.899453 | 28.498 | C1OC23C=CCC2CC13 | C1=CC23OCC2CC3C1 | false | C1CC2CC3CCC23C1 | C1=CC23OCC2CC3C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
48,539 | 2.72812 | 1.49629 | 1.47345 | 2.8804 | 79.98 | -0.2425 | -0.0241 | 0.2184 | 1,013.1775 | 0.160477 | -385.862207 | -385.854752 | -385.853808 | -385.894404 | 29.276 | O=CC12C3CC1CC2C3 | O=CC12C3CC1CC2C3 | true | CCC12C3CC1CC2C3 | C1C2CC3CC1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
108,594 | 2.63961 | 1.4184 | 1.24265 | 1.2597 | 70.68 | -0.2294 | 0.0666 | 0.296 | 1,098.0737 | 0.159137 | -460.128845 | -460.120268 | -460.119324 | -460.16197 | 32.439 | COC12COCC1C2O | COC12COCC1C2O | true | CCC12CCCC1C2C | C1OCC2CC12 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
55,401 | 2.63264 | 1.49932 | 0.99053 | 3.9914 | 78.59 | -0.2497 | -0.0113 | 0.2385 | 1,193.9516 | 0.160964 | -419.269225 | -419.260631 | -419.259687 | -419.302818 | 32.088 | CC(=N)N1CCCC1=O | CC(=N)N1CCCC1=O | true | CC(C)C1CCCC1C | O=C1CCCN1 | 126.159 | 34.3477 | 0.60597 | 2 | 1 |
128,616 | 3.0106 | 1.42703 | 0.97408 | 4.3006 | 72.82 | -0.2274 | -0.0381 | 0.1893 | 1,146.1926 | 0.114596 | -450.138026 | -450.130019 | -450.129075 | -450.171012 | 28.907 | COC1=NC(=N)C=NN1 | COc1nc(=N)cn[nH]1 | false | CCC1CCCC(C)C1 | N=c1cn[nH]cn1 | 126.119 | 28.7894 | -0.70723 | 4 | 2 |
35,829 | 2.06242 | 1.6791 | 1.01443 | 4.9543 | 80.48 | -0.2457 | -0.0396 | 0.2061 | 1,139.5621 | 0.112729 | -379.646935 | -379.638495 | -379.63755 | -379.681473 | 30.502 | C#CC1=CCNC1C#N | C#CC1=CCNC1C#N | true | CCC1CCCC1CC | C1=CCNC1 | 118.139 | 34.3197 | 0.04138 | 2 | 1 |
63,181 | 2.80658 | 1.32192 | 1.23303 | 1.2194 | 85.45 | -0.2396 | 0.0805 | 0.3201 | 1,177.4437 | 0.207115 | -388.29185 | -388.282997 | -388.282053 | -388.32461 | 35.211 | CC1(C)C2CCOCC12 | CC1(C)C2CCOCC21 | false | CC1(C)C2CCCCC21 | C1CC2CC2CO1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
36,974 | 7.07073 | 0.56321 | 0.5569 | 2.8629 | 74.04 | -0.262 | 0.0749 | 0.3369 | 1,977.57 | 0.156966 | -460.093652 | -460.0843 | -460.083356 | -460.129679 | 32.44 | C(OCC1CO1)C1CO1 | C(OCC1CO1)C1CO1 | true | C(CC1CC1)CC1CC1 | C(OCC1CO1)C1CO1 | 130.143 | 30.299 | -0.1994 | 3 | 0 |
119,180 | 3.33545 | 0.9233 | 0.80168 | 1.3461 | 78.09 | -0.2571 | 0.0751 | 0.3322 | 1,479.6775 | 0.181315 | -424.184954 | -424.175333 | -424.174388 | -424.219974 | 35.596 | OCCC1(CO1)C1CC1 | OCCC1(C2CC2)CO1 | false | CCCC1(C2CC2)CC1 | C1CC1C1CO1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
62,816 | 2.28409 | 1.54534 | 1.34703 | 1.838 | 83.2 | -0.2486 | 0.0466 | 0.2952 | 1,075.3894 | 0.15755 | -385.80799 | -385.799198 | -385.798253 | -385.840792 | 34.819 | CC1(O)C2CC1(C2)C#C | C#CC12CC(C1)C2(C)O | false | CCC12CC(C1)C2(C)C | C1C2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
34,404 | 2.55876 | 1.58238 | 1.30293 | 4.9301 | 75.41 | -0.2701 | 0.0208 | 0.2909 | 1,038.6024 | 0.149295 | -401.960089 | -401.952338 | -401.951394 | -401.992693 | 29.714 | N#CC12CCC1CCO2 | N#CC12CCC1CCO2 | true | CCC12CCCC1CC2 | C1CC2CCC2O1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
5,245 | 6.7928 | 1.03517 | 0.95894 | 3.7292 | 66.79 | -0.2176 | 0.0318 | 0.2494 | 1,180.1804 | 0.132347 | -379.953631 | -379.945841 | -379.944897 | -379.986652 | 27.752 | OCCC1=CN=CN1 | OCCc1cnc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 112.132 | 29.3775 | -0.0555 | 2 | 2 |
33,958 | 3.31912 | 1.43522 | 1.24323 | 3.5748 | 73.72 | -0.2481 | 0.0099 | 0.258 | 1,015.2944 | 0.126936 | -396.891047 | -396.884051 | -396.883107 | -396.92237 | 27.839 | N#CC12NC1CC1NC21 | N#CC12NC1CC1NC12 | false | CCC12CC1CC1CC12 | C1C2NC2C2NC12 | 121.143 | 30.5964 | -1.03532 | 3 | 2 |
30,131 | 3.65625 | 1.16926 | 1.14527 | 3.0048 | 78.92 | -0.1953 | 0.0328 | 0.2281 | 1,151.2598 | 0.149436 | -398.138765 | -398.130677 | -398.129733 | -398.17221 | 30.647 | CC1CN1C1=CNC=N1 | CC1CN1c1c[nH]cn1 | false | CC1CC1C1CCCC1 | c1nc(N2CC2)c[nH]1 | 123.159 | 35.3957 | 0.6182 | 2 | 1 |
79,557 | 2.44489 | 1.82063 | 1.25015 | 1.5689 | 79.26 | -0.2433 | 0.029 | 0.2722 | 1,012.5342 | 0.134891 | -384.605057 | -384.596917 | -384.595973 | -384.637539 | 31.772 | OC1C2C3CC3(C#C)C12 | C#CC12CC1C1C(O)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1CC21 | 120.151 | 32.3598 | 0.2464 | 1 | 1 |
130,574 | 3.86333 | 1.25687 | 0.94834 | 1.347 | 56.59 | -0.337 | -0.1438 | 0.1931 | 1,068.8684 | 0.040937 | -483.603998 | -483.596882 | -483.595938 | -483.636599 | 23.844 | O=C(C#N)C1=NON=N1 | N#CC(=O)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 124.059 | 22.0365 | -0.82912 | 6 | 0 |
130,447 | 3.15227 | 1.30858 | 0.96083 | 5.9469 | 70.9 | -0.2065 | 0.0284 | 0.2349 | 1,183.3875 | 0.138913 | -451.329453 | -451.321568 | -451.320624 | -451.362129 | 30.02 | [NH3+]CCC1=C([O-])NN=N1 | [NH3+]CCc1nn[nH]c1[O-] | false | CCCC1CCCC1C | c1c[nH]nn1 | 128.135 | 27.2878 | -2.3373 | 3 | 2 |
27,490 | 2.00847 | 1.94182 | 0.99341 | 3.8628 | 71.75 | -0.2528 | -0.0383 | 0.2145 | 1,125.3753 | 0.114729 | -450.213681 | -450.205678 | -450.204734 | -450.246733 | 29.435 | CC1=NC(=O)NC(=N)N1 | Cc1nc(=O)[nH]c(=N)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1[nH]cnc(=O)[nH]1 | 126.119 | 29.8001 | -1.11411 | 3 | 3 |
50,170 | 3.74977 | 1.37817 | 1.29849 | 3.5818 | 74.39 | -0.2459 | -0.0313 | 0.2146 | 1,010.866 | 0.135218 | -421.686325 | -421.679185 | -421.678241 | -421.717922 | 28.323 | O=CC1OC23CC(C2)C13 | O=CC1OC23CC(C2)C13 | true | CCC1CC23CC(C2)C13 | C1OC23CC(C2)C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
32,146 | 3.75331 | 1.1437 | 0.88151 | 0.5234 | 76.35 | -0.223 | -0.016 | 0.207 | 1,261.9458 | 0.125396 | -437.933721 | -437.925827 | -437.924883 | -437.966179 | 29.897 | COC1=CN=CC(O)=C1 | COc1cncc(O)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 125.127 | 32.4538 | 0.7958 | 3 | 1 |
5,104 | 3.43507 | 2.17467 | 1.34292 | 4.4805 | 59.51 | -0.179 | 0.0521 | 0.2311 | 850.4343 | 0.107184 | -415.910643 | -415.90251 | -415.901566 | -415.943133 | 28.641 | CN1C(=O)NC=C1O | Cn1c(O)c[nH]c1=O | false | CC1CCC(C)C1C | O=c1[nH]cc[nH]1 | 114.104 | 27.6985 | -0.581 | 3 | 2 |
65,305 | 2.95948 | 1.15385 | 1.01955 | 3.2566 | 84.7 | -0.2423 | -0.0139 | 0.2284 | 1,269.0516 | 0.181049 | -387.086052 | -387.076724 | -387.07578 | -387.120186 | 34.936 | CC1(CC11CCC1)C=O | CC1(C=O)CC12CCC2 | false | CCC1(C)CC12CCC2 | C1CC2(C1)CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
43,987 | 3.16206 | 1.5983 | 1.37796 | 2.2164 | 69.07 | -0.2449 | -0.0267 | 0.2181 | 948.4484 | 0.125902 | -437.844086 | -437.837128 | -437.836184 | -437.875496 | 27.247 | O=C1CC23COCC12N3 | O=C1CC23COCC12N3 | true | CC1CC23CCCC12C3 | O=C1CC23COCC12N3 | 125.127 | 29.0407 | -0.9298 | 3 | 1 |
69,371 | 3.39878 | 1.14354 | 1.02516 | 1.3212 | 82.73 | -0.2464 | 0.0943 | 0.3407 | 1,258.7484 | 0.182313 | -387.042429 | -387.03388 | -387.032936 | -387.075683 | 33.173 | CC12CC1C(C2)C1CO1 | CC12CC(C3CO3)C1C2 | false | CC12CC(C3CC3)C1C2 | C1OC1C1CC2CC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
15,088 | 2.48193 | 1.7613 | 1.26242 | 2.1217 | 71.13 | -0.2467 | 0.0715 | 0.3181 | 1,053.8505 | 0.175897 | -386.108521 | -386.099301 | -386.098357 | -386.142747 | 33.196 | COC(CO)C1CC1 | COC(CO)C1CC1 | true | CCC(CC)C1CC1 | C1CC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
60,582 | 3.5708 | 0.94509 | 0.85277 | 3.1804 | 78.97 | -0.2252 | 0.0608 | 0.286 | 1,422.5076 | 0.181828 | -424.187875 | -424.178542 | -424.177598 | -424.222379 | 35.761 | OC(C1CC1)C1CC1O | OC1CC1C(O)C1CC1 | false | CC1CC1C(C)C1CC1 | C1CC1CC1CC1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
86,276 | 1.87069 | 1.5346 | 1.15614 | 1.1031 | 84.95 | -0.2461 | 0.0451 | 0.2911 | 1,216.5006 | 0.179237 | -387.053236 | -387.04307 | -387.042125 | -387.087726 | 38.256 | CC1OC(C)C1(C)C#C | C#CC1(C)C(C)OC1C | false | CCC1(C)C(C)CC1C | C1COC1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
56,024 | 3.64971 | 0.97082 | 0.8724 | 3.1267 | 72.54 | -0.2417 | -0.011 | 0.2307 | 1,374.0209 | 0.157945 | -460.184642 | -460.175266 | -460.174322 | -460.220671 | 32.558 | CC(=O)CC1OCCO1 | CC(=O)CC1OCCO1 | true | CC(C)CC1CCCC1 | C1COCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
108,136 | 3.43606 | 1.27161 | 1.19573 | 1.5733 | 81.62 | -0.2212 | 0.0879 | 0.3091 | 1,156.1482 | 0.183955 | -387.067366 | -387.059387 | -387.058443 | -387.099897 | 31.638 | CCC12CC3COC1C23 | CCC12CC3COC1C32 | false | CCC12CC3CCC1C32 | C1OC2C3CC1C32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
76,904 | 2.2549 | 1.75236 | 1.42748 | 2.2176 | 76.14 | -0.2474 | 0.0501 | 0.2975 | 1,028.3741 | 0.184627 | -424.226803 | -424.218491 | -424.217547 | -424.259693 | 32.912 | OC1C(O)C2CCCC12 | OC1C(O)C2CCCC12 | true | CC1C(C)C2CCCC12 | C1CC2CCC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
13,931 | 3.8494 | 1.76958 | 1.48631 | 3.2823 | 57.02 | -0.2666 | -0.0071 | 0.2595 | 841.3535 | 0.107643 | -419.670101 | -419.66327 | -419.662326 | -419.70172 | 24.257 | O=C1OCC11COC1 | O=C1OCC12COC2 | false | CC1CCC12CCC2 | O=C1OCC12COC2 | 114.1 | 24.211 | -0.4402 | 3 | 0 |
47,862 | 2.42913 | 1.63484 | 1.02053 | 5.3926 | 75.51 | -0.2304 | -0.032 | 0.1984 | 1,143.8799 | 0.151888 | -435.304767 | -435.296732 | -435.295788 | -435.337911 | 30.478 | N=C1NCCCNC1=O | N=C1NCCCNC1=O | true | CC1CCCCCC1C | N=C1NCCCNC1=O | 127.147 | 33.3561 | -0.92683 | 2 | 3 |
12,328 | 2.81033 | 2.2894 | 1.44407 | 2.9337 | 71.61 | -0.2508 | 0.0121 | 0.2629 | 892.3745 | 0.143177 | -363.881658 | -363.873936 | -363.872992 | -363.914574 | 28.267 | CC1C=CCOC1=N | CC1C=CCOC1=N | true | CC1CCCCC1C | N=C1CC=CCO1 | 111.144 | 31.9827 | 1.18617 | 2 | 1 |
325 | 8.71899 | 2.49294 | 1.93864 | 1.4415 | 38.68 | -0.2978 | -0.1503 | 0.1475 | 551.5682 | 0.035739 | -320.029854 | -320.024005 | -320.023061 | -320.059734 | 18.042 | O=CC(=O)C#N | N#CC(=O)C=O | false | CCC(C)CC | 83.046 | 16.684 | -0.72202 | 3 | 0 | |
57,445 | 2.66366 | 1.10858 | 0.99195 | 3.0558 | 85.3 | -0.2328 | -0.0275 | 0.2053 | 1,324.6298 | 0.190396 | -404.32988 | -404.319513 | -404.318569 | -404.365392 | 38.662 | CC(C)(C)N1CC1C=O | CC(C)(C)N1CC1C=O | true | CCC1CC1C(C)(C)C | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
102,018 | 1.94128 | 1.23254 | 0.8571 | 1.8908 | 77.23 | -0.2337 | -0.0435 | 0.1902 | 1,425.2892 | 0.167237 | -440.304092 | -440.293226 | -440.292282 | -440.341163 | 37.176 | CCC(=O)C(NC)C=O | CCC(=O)C(C=O)NC | false | CCC(C)C(CC)CC | 129.159 | 34.2097 | -0.2476 | 3 | 1 | |
122,017 | 2.27233 | 0.7296 | 0.57631 | 1.5497 | 87.81 | -0.2434 | 0.085 | 0.3284 | 2,028.4888 | 0.225384 | -426.618085 | -426.606073 | -426.605129 | -426.656945 | 41.405 | CCOC(C)CCOC | CCOC(C)CCOC | true | CCCCC(C)CCC | 132.203 | 37.581 | 1.4479 | 2 | 0 | |
42,764 | 2.71117 | 1.61707 | 1.30066 | 2.6135 | 72.96 | -0.2298 | -0.0287 | 0.2011 | 991.0362 | 0.111591 | -420.57205 | -420.564533 | -420.563588 | -420.603946 | 29.121 | O=C1C2CC1(OC2)C#C | C#CC12CC(CO1)C2=O | false | CCC12CCC(C1)C2C | O=C1C2COC1C2 | 122.123 | 30.63 | -0.0224 | 2 | 0 |
111,557 | 2.62756 | 1.62522 | 1.24172 | 2.662 | 74.48 | -0.2233 | 0.0602 | 0.2835 | 1,050.5273 | 0.159464 | -422.959787 | -422.951678 | -422.950734 | -422.992208 | 32.181 | OCC1C2CC3C2C13O | OCC1C2CC3C2C13O | true | CCC1C2CC3C2C13C | C1C2CC3C1C23 | 126.155 | 30.6126 | -0.3945 | 2 | 2 |
5,659 | 5.49151 | 2.32252 | 1.63221 | 0.0004 | 61 | -0.2019 | 0.009 | 0.2108 | 704.448 | 0.0891 | -373.747271 | -373.741883 | -373.740939 | -373.776501 | 21.25 | N1C=NC2=C1N=CN2 | c1nc2[nH]cnc2[nH]1 | false | C1CC2CCCC2C1 | c1nc2[nH]cnc2[nH]1 | 108.104 | 28.2394 | 0.286 | 2 | 2 |
90,404 | 2.12689 | 1.4655 | 1.25899 | 0.217 | 93.39 | -0.237 | 0.0833 | 0.3203 | 1,227.4028 | 0.227558 | -352.340261 | -352.329986 | -352.329041 | -352.374304 | 40.012 | CC1CC2C(C)(C)C12C | CC1CC2C(C)(C)C12C | true | CC1CC2C(C)(C)C12C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
93,602 | 2.836 | 1.24949 | 0.90877 | 4.4078 | 81.72 | -0.2552 | -0.0377 | 0.2175 | 1,256.2696 | 0.147441 | -401.989511 | -401.980345 | -401.979401 | -402.023472 | 33.337 | CC1=C(CCC1O)C#N | CC1=C(C#N)CCC1O | false | CCC1CCC(C)C1C | C1=CCCC1 | 123.155 | 33.5538 | 0.98118 | 2 | 1 |
72,234 | 2.53454 | 1.9244 | 1.34082 | 1.7756 | 74.41 | -0.2362 | 0.0696 | 0.3058 | 989.3673 | 0.159554 | -422.998438 | -422.990578 | -422.989634 | -423.030151 | 31.672 | CC12COC3CC1(O)C23 | CC12COC3CC1(O)C32 | false | CC12CCC3CC1(C)C32 | C1OC2CC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
51,922 | 3.95763 | 0.62211 | 0.56583 | 3.363 | 77.62 | -0.2662 | -0.0009 | 0.2653 | 1,889.9193 | 0.122282 | -437.813773 | -437.804327 | -437.803383 | -437.850856 | 31.608 | N=COCC#CC1CO1 | N=COCC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 125.127 | 32.2517 | 0.01227 | 3 | 1 |
2,166 | 3.68939 | 3.11031 | 1.79971 | 3.2035 | 52.83 | -0.2438 | 0.0095 | 0.2533 | 681.764 | 0.115622 | -361.752301 | -361.745829 | -361.744885 | -361.78268 | 23.572 | NC1CCOC1=O | NC1CCOC1=O | true | CC1CCCC1C | O=C1CCCO1 | 101.105 | 23.5514 | -0.7394 | 3 | 1 |
120,359 | 3.30936 | 1.02605 | 0.8393 | 1.1689 | 82.52 | -0.2194 | -0.0029 | 0.2165 | 1,421.9846 | 0.172296 | -399.362253 | -399.353111 | -399.352167 | -399.397165 | 33.154 | CCCN1C=NCC1=N | CCCN1C=NCC1=N | true | CCCC1CCCC1C | N=C1CN=CN1 | 125.175 | 38.0827 | 0.71757 | 2 | 1 |
1,636 | 4.5257 | 2.11122 | 1.46598 | 1.778 | 56.45 | -0.2668 | -0.0332 | 0.2336 | 793.089 | 0.112126 | -361.772743 | -361.76496 | -361.764015 | -361.804833 | 26.496 | CN(C=O)C(C)=O | CC(=O)N(C)C=O | false | CCC(C)C(C)C | 101.105 | 24.508 | -0.3789 | 2 | 0 | |
87,052 | 2.40718 | 1.43873 | 1.02072 | 2.3665 | 78.5 | -0.2454 | 0.0174 | 0.2628 | 1,199.4843 | 0.14542 | -401.866231 | -401.857067 | -401.856123 | -401.90011 | 34.089 | CC1OC1(C#C)C1CN1 | C#CC1(C2CN2)OC1C | false | CCC1(C2CC2)CC1C | C1NC1C1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
29,737 | 3.34606 | 1.34238 | 0.96385 | 5.5655 | 77.7 | -0.2085 | -0.0103 | 0.1982 | 1,138.3079 | 0.11333 | -416.861552 | -416.852954 | -416.85201 | -416.895448 | 30.666 | CN1C(O)=CC=C1C#N | Cn1c(O)ccc1C#N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 122.127 | 31.7928 | 0.60238 | 3 | 1 |
66,077 | 2.57816 | 1.20757 | 1.1112 | 2.9223 | 73.78 | -0.2637 | -0.0475 | 0.2162 | 1,164.7541 | 0.134782 | -418.00368 | -417.994611 | -417.993667 | -418.037972 | 32.476 | CC1(NCC1C=O)C#N | CC1(C#N)NCC1C=O | false | CCC1CCC1(C)CC | C1CNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
117,043 | 4.49303 | 0.69788 | 0.6131 | 1.3879 | 73.59 | -0.2391 | -0.0817 | 0.1574 | 1,812.3933 | 0.154788 | -460.187356 | -460.17648 | -460.175536 | -460.224915 | 36.852 | CCCC(=O)C(=O)CO | CCCC(=O)C(=O)CO | true | CCCC(C)C(C)CC | 130.143 | 32.0078 | -0.083 | 3 | 1 | |
44,082 | 3.63238 | 1.39306 | 1.16479 | 2.952 | 79.44 | -0.2368 | -0.0201 | 0.2167 | 1,080.6158 | 0.159803 | -385.867712 | -385.860219 | -385.859275 | -385.899764 | 29.957 | O=C1CC23CCC2CC13 | O=C1CC23CCC2CC13 | true | CC1CC23CCC2CC13 | O=C1CC23CCC2CC13 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
23,437 | 3.38403 | 1.23736 | 1.07609 | 0.7497 | 80.59 | -0.241 | 0.0073 | 0.2483 | 1,153.7641 | 0.148582 | -401.908839 | -401.901095 | -401.900151 | -401.941327 | 30.285 | ON=C1CC2C=CCC12 | ON=C1CC2C=CCC12 | true | CCC1CC2CCCC12 | N=C1CC2C=CCC12 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
25,866 | 4.28717 | 1.13871 | 0.89973 | 0.4044 | 63.91 | -0.237 | -0.042 | 0.195 | 1,181.914 | 0.089352 | -489.932771 | -489.924899 | -489.923955 | -489.9656 | 28.596 | NC(=O)C1=COC(=N)O1 | N=c1occ(C(N)=O)o1 | false | CC1CCC(C(C)C)C1 | N=c1occo1 | 128.087 | 25.3466 | -0.54903 | 4 | 2 |
83,006 | 2.58712 | 1.77614 | 1.54298 | 2.2248 | 77.17 | -0.2164 | 0.063 | 0.2794 | 970.2917 | 0.173158 | -403.097585 | -403.090065 | -403.089121 | -403.129323 | 30.025 | CN1C2CC3COC3C12 | CN1C2CC3COC3C21 | false | CC1C2CC3CCC3C12 | C1OC2C1CC1NC12 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
94,521 | 3.06974 | 1.18309 | 0.99683 | 3.5014 | 76.35 | -0.2554 | -0.07 | 0.1854 | 1,206.743 | 0.134489 | -421.791622 | -421.782869 | -421.781925 | -421.825668 | 32.525 | OC1CCC1C(=O)C#C | C#CC(=O)C1CCC1O | false | CCC(C)C1CCC1C | C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
34,593 | 3.50992 | 1.29791 | 1.11629 | 0.935 | 90.26 | -0.2198 | -0.0173 | 0.2025 | 1,138.3144 | 0.16095 | -348.726794 | -348.719259 | -348.718315 | -348.758477 | 30.937 | C#CC1=CCC2CC1C2 | C#CC1=CCC2CC1C2 | true | CCC1CCC2CC1C2 | C1=CC2CC(C1)C2 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
22,825 | 2.08841 | 1.49591 | 0.94528 | 0.7938 | 85.6 | -0.2374 | 0.0165 | 0.254 | 1,296.1256 | 0.195285 | -404.340804 | -404.331713 | -404.330769 | -404.374307 | 35.527 | CC1CCCCC1=NO | CC1CCCCC1=NO | true | CCC1CCCCC1C | N=C1CCCCC1 | 127.187 | 36.8535 | 2.0267 | 2 | 1 |
25,370 | 6.49838 | 0.90269 | 0.79259 | 4.4679 | 83.57 | -0.2414 | -0.0701 | 0.1712 | 1,323.7205 | 0.089433 | -415.626133 | -415.618425 | -415.617481 | -415.65861 | 28.004 | O=CC1=CN=C(N1)C#C | C#Cc1ncc(C=O)[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 120.111 | 31.9102 | 0.2035 | 2 | 1 |
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